2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol

C14H21BrO3S — CID 66058632

IUPAC2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
SMILESCCS(=O)(=O)CCCC(CO)Cc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO3S/c1-2-19(17,18)9-3-4-13(11-16)10-12-5-7-14(15)8-6-12/h5-8,13,16H,2-4,9-11H2,1H3
InChIKeyAEPARKGRVVDCCF-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.82
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol

2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol (PubChem CID 66058632) has the molecular formula C14H21BrO3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
PubChem CID66058632
Molecular FormulaC14H21BrO3S
Molecular Weight349.29 g/mol
Exact Mass348.04
IUPAC Name2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
SMILESCCS(=O)(=O)CCCC(CO)Cc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO3S/c1-2-19(17,18)9-3-4-13(11-16)10-12-5-7-14(15)8-6-12/h5-8,13,16H,2-4,9-11H2,1H3
InChIKeyAEPARKGRVVDCCF-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl]hexan-1-ol
CID 66059467
2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66039051
2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734361
5-ethylsulfonyl-2-[(4-methoxyphenyl)methyl]pentan-1-amine
CID 65097604
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol
CID 103184943
1-bromo-4-[2-(bromomethyl)hexyl]benzene
CID 66040689
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol
CID 89289925
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
1-bromo-4-[2-(bromomethyl)decyl]benzene
CID 66042495
2-[(4-methylphenyl)methyl]undecan-1-ol
CID 66059453
2-benzyl-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
CID 65097173

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol (CID 66058632) is 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol is CCS(=O)(=O)CCCC(CO)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
The InChIKey is AEPARKGRVVDCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3S/c1-2-19(17,18)9-3-4-13(11-16)10-12-5-7-14(15)8-6-12/h5-8,13,16H,2-4,9-11H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol has a molecular weight of 349.29 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol is sourced from PubChem (CID 66058632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).